9554684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 14 16 17 17 17 18 18 18 11 15 13 15 15 16 16 17 18 6 7 19 20 8 21 22 9 23 24 10 11 10 25 26 12 13 14 27 14 28 29 30 31 32 33 34 35 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 3 -1 15 16 4 29 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.3752 1.1759 2.8757 5.1251 -4.4234 -2.9223 -5.0728 -2.249 -4.5156 -3.0065 -0.8416 -2.3791 -0.2072 -0.9934 1.5854 3.7493 5.781 5.9431 -4.8725 -4.6053 -2.7507 -2.4618 -6.1592 -4.8857 -4.9192 -4.8614 -2.9718 -0.5269 3.4383 5.7035 5.3213 6.8414 6.9688 5.5405 5.9735 1.5149 -0.9188 0.7388 0.034 1.7272 1.7511 0.558 0.4089 -0.7619 -0.7869 0.2799 -2.0291 -0.9599 -2.1277 0.325 -0.1055 1.2392 -0.8873 2.6717 1.6403 2.0827 2.4911 0.5811 0.6419 -0.9517 -1.5716 -2.9411 -3.1029 -1.0698 2.0364 1.586 1.0629 -0.9282 -1.9049 -0.5702 -0.0972 -0.3379 -0.3501 0.1717 -0.0909 0.1843 0.6336 0.012 0.1089 0.0154 -0.1 -0.1292 -0.2335 -0.2521 -0.2787 0.1112 -0.3154 0.948 0.236 -1.1696 1.2162 -0.4802 0.4929 1.7117 -0.8938 0.7628 -0.1477 -0.3592 0.5558 0.4307 -1.2468 -0.5237 0.5668 0.9043 1.9951 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091CAFC00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.5229 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17835802272394767423 11315181 36 18260266382317087752 11401426 45 18201719556858980597 11578080 2 13253427897664037193 12107183 9 17758671153584635320 12119455 92 17060337422590896014 12236239 1 18040434399767838760 12390115 104 18058185946353185049 12596602 18 17676207991554230904 13140716 1 18195536015671724851 13167823 11 18260826016877627090 13533116 47 15697726909470359798 13551218 46 18261950739742241898 13862211 1 18411134775243095135 14251764 18 18409731789325189579 15042514 8 18266181828206179387 15196674 1 18411420579135273062 15375358 24 18060424607687331886 16945 1 18411426146072252207 17804303 29 18341896345729006168 1813 80 16950287269813603798 19489759 90 17918272043292474881 20281389 69 18335419067032632256 20645477 56 18342460348023125149 20645477 70 16558482881219065166 21267235 1 18336836367448287627 21279426 13 18126571119813714990 23175994 123 16988569034513172144 23366157 5 17899974130177605004 23402539 116 18272082807926558005 23559900 14 18201731617902718782 2748010 2 18195258719824845743 3004659 81 18335424544054463894 335352 9 18411138039101657893 34797466 226 17631464508929978404 34934 24 18411697664623817175 350125 39 18411141368118218641 3545911 37 18343305850942549638 4073 2 18041002908158229250 4214541 1 18410573998384714052 5104073 3 18339364183393065568 542803 24 18040436607549879436 559249 180 18334851680609921018 573450 72 18336256912452421722 59755656 215 18270687459452944438 7226269 152 18131351886397183056 9965369 4 18338231566373831154 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 359.34 12.53 1.96 0.72 15.36 0.28 -0.06 -2.27 -2.34 -1.38 0.11 0.21 0.03 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 756.549 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 205.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 5 1 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 10 -0.14 11 0.04 12 -0.15 13 0.23 14 -0.15 15 0.5 16 0.44 17 0.37 18 0.37 2 -0.57 27 0.15 28 0.15 29 0.06 3 -0.58 4 -0.79 6 0.14 8 -0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 3 2 3 15 cation 3 3 4 16 cation 5 1 2 11 13 15 rings 6 5 6 7 8 9 10 rings 6 8 10 11 12 13 14 rings 18 0 0 0 1 1 0 0 1 1